Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
M ZALCITABINE (is an active metabolite)

ZALCITABINE


ATC J05AF03

ANTIINFECTIVES
ANTI-HIV AGENTS
ANTIMETABOLITES
NUCLEOSIDE AND NUCLEOTIDE REVERSE TRANSCRIPTASE INHIBITORS

- HIV REVERSE TRANSCRIPTASE (GAG-POL)
DNA POLYMERASE-BETA
MITOCHONDRIAL DNA POLYMERASE-GAMMA

PDB 4DQP (TERNARY COMPLEX OF BACILLUS DNA POLYMERASE I LARGE FRAGMENT, DNA DUPLEX, AND DDCTP (PAIRED WITH DG OF TEMPLATE))

LIGAND CODE = DCT (link to the list of PDB complexes)

Download experimental 3D coordinates of DCT with added hydrogens

Reverse transcriptase,RNaseH UNIPROT Q72547 pol

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ZALCITABINE DISCONTINUED (has an active metabolite)

ZALCITABINE


ATC J05AF03

ANTIINFECTIVES
ANTI-HIV AGENTS
ANTIMETABOLITES
NUCLEOSIDE AND NUCLEOTIDE REVERSE TRANSCRIPTASE INHIBITORS

ORAL

Cmax 119.4 NANOMOLAR

Tmax 0.8 HOUR

F 80 PERCENT

VD 34.7 LITER (65 KILOGRAM)

Cl 17.1 LITER / HOUR

HT 2 HOUR

SOLUBILITY 76.4 MILLIGRAM / MILLILITER IN WATER

DEOXYCYTIDINE KINASE

PDB 2VP9 (STRUCTURAL STUDIES OF NUCLEOSIDE ANALOG AND FEEDBACK INHIBITOR BINDING TO DROSOPHILA MELANOGASTER MULTISUBSTRATE DEOXYRIBONUCLEOSIDE KINASE)

LIGAND CODE = DOC (link to the list of PDB complexes)

Download experimental 3D coordinates of DOC with added hydrogens

Reverse transcriptase,RNaseH UNIPROT Q72547 pol

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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